EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZTV0FOB6NU
EPA CompTox	DTXSID101028137

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZTV0FOB6NU

EPA CompTox

DTXSID101028137


InChI Key	MGQRRMONVLMKJL-KWJIQSIXSA-N
Smiles	Cc1ccc2c3c1c(=O)oc4c3c(c(c5c4c(ccc5)O[C@H]6[C@@H]([C@@]([C@H]([C@H](O6)C)O)(C)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)N)O)c(=O)o2
InChI	InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1

InChI Key

MGQRRMONVLMKJL-KWJIQSIXSA-N

Smiles

Cc1ccc2c3c1c(=O)oc4c3c(c(c5c4c(ccc5)O[C@H]6[C@@H]([C@@]([C@H]([C@H](O6)C)O)(C)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)N)O)c(=O)o2

InChI

InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1

Property Name	Value
Molecular Formula	C33H35N1O13
Molecular Weight	653.21
AlogP	1.73
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	213.51
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C33H35N1O13

Molecular Weight

653.21

AlogP

1.73

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

213.51

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	97068-30-9
NORMAN SUSDAT
FDA SRS	ZTV0FOB6NU
PubChem	5362259
ChemSpider	4514988.0

Resources

Reference

CAS NUMBER

97068-30-9

NORMAN SUSDAT

FDA SRS

ZTV0FOB6NU

PubChem

5362259

ChemSpider

4514988.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ELSAMITRUCIN

Structure

Physicochemical Descriptors

Cross References